Structure, Spectroscopic Study and ab initio Calculations on Third-order Nonlinear Optical Behavior of N-(2-Hydroxy-4-methoxybenzylidene)-3- nitroaniline

Abstract

Abstract N-(2-hydroxy-4-methoxybenzylidene)-3-nitroaniline (1) has been synthesized and characterized by X-ray diffraction analysis, FTIR and 1H NMR spectroscopy. The maximum one-photon absorption (OPA) wavelengths recorded by quantum mechanical computations using a configuration interaction (CI) method are estimated in the UV region to be shorter than 450 nm, showing good optical transparency to the visible light. We have computed both dispersion-free (static) and also frequency-dependent (dynamic) linear polarizabilities (α) and second hyperpolarizabilities (γ) by using the time-dependent Hartree-Fock (TDHF) method to provide an insight into the microscopic third-order nonlinear optical (NLO) behavior of the title compound. The ab initio calculation results with non-zero values on (hyper)polarizabilities indicate that the synthesized molecule might possess microscopic third-order NLO phenomena.